MMsINC Database Search


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MMsINC code: MMs00414910

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(Nc1cccc(C)c1C)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H26N4O/c1-13-6-5-7-18(16(13)4)23-19(25)17-8-10-24(11-9-17)20-21-14(2)12-15(3)22-20/h5-7,12,17H,8-11H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3852 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -4.38335	SlogP: 3.56538	Reactive groups: 0

Topological Properties
Globularity: 0.0581949	Sterimol/B1: 3.13655	Sterimol/B2: 4.11749	Sterimol/B3: 4.99721
Sterimol/B4: 5.11459	Sterimol/L: 18.8447

Surface and Volume Properties
Accessible surface: 633.212	Positive charged surface: 441.839	Negative charged surface: 191.374	Volume: 346.75
Hydrophobic surface: 581.564	Hydrophilic surface: 51.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.